[(2Z,4S,12aS)-2-[azanyl(oxidanyl)methylidene]-9-tert-butyl-4-(dimethylamino)-6-(2-methylpropylsulfanylmethyl)-10,11,12a-tris(oxidanyl)-1,3,12-tris(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate

Systemtic Name: [(2Z,4S,12aS)-2-[azanyl(oxidanyl)methylidene]-9-tert-butyl-4-(dimethylamino)-6-(2-methylpropylsulfanylmethyl)-10,11,12a-tris(oxidanyl)-1,3,12-tris(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate Openeye Name: [(2Z,4S,12aS)-2-[amino(hydroxy)methylene]-9-tert-butyl-4-(dimethylamino)-10,11,12a-trihydroxy-6-(isobutylsulfanylmethyl)-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate CAS Name: cycloheptanecarboxylic acid [(2Z,4S,12aS)-2-[amino(hydroxy)methylidene]-9-tert-butyl-4-(dimethylamino)-10,11,12a-trihydroxy-6-[(2-methylpropylthio)methyl]-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] ester IUPAC Name: [(2Z,4S,12aS)-2-[amino(hydroxy)methylidene]-9-tert-butyl-4-(dimethylamino)-10,11,12a-trihydroxy-6-(2-methylpropylsulfanylmethyl)-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate Traditional Name: cycloheptanecarboxylic acid [(2Z,4S,12aS)-2-[amino(hydroxy)methylene]-9-tert-butyl-4-(dimethylamino)-10,11,12a-trihydroxy-6-[(isobutylthio)methyl]-1,3,12-triketo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] ester Formula: C38H52N2O9S MolecularWeight: 712.89248

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CSCC1C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC(=C4O)C(C)(C)C)O)O)N(C)C)OC(=O)C5CCCCCC5

Isomeric SMILES

CC(C)CSCC1C2C(C3[C@@H](C(=O)/C(=C(\N)/O)/C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC(=C4O)C(C)(C)C)O)O)N(C)C)OC(=O)C5CCCCCC5

InChI

InChI=1S/C38H52N2O9S/c1-18(2)16-50-17-21-20-14-15-22(37(3,4)5)29(41)24(20)30(42)25-23(21)32(49-36(47)19-12-10-8-9-11-13-19)27-28(40(6)7)31(43)26(35(39)46)34(45)38(27,48)33(25)44/h14-15,18-19,21,23,27-28,32,41-42,46,48H,8-13,16-17,39H2,1-7H3/b35-26-/t21?,23?,27?,28-,32?,38-/m0/s1